3-[[4-(4-carbamimidoyl-N-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid

C21H24N4O4 — CID 19742237

IUPAC3-[[4-(4-carbamimidoyl-N-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(N(C)C(=O)CCC(=O)NC(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C21H24N4O4/c1-25(16-9-7-15(8-10-16)21(22)23)19(27)12-11-18(26)24-17(13-20(28)29)14-5-3-2-4-6-14/h2-10,17H,11-13H2,1H3,(H3,22,23)(H,24,26)(H,28,29)
InChIKeyUTFOAGPHPSOOQV-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.05
Rot. Bonds9

About 3-[[4-(4-carbamimidoyl-N-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid

3-[[4-(4-carbamimidoyl-N-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 19742237) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-[[4-(4-carbamimidoyl-N-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[4-(4-carbamimidoyl-N-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid
PubChem CID19742237
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name3-[[4-(4-carbamimidoyl-N-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(N(C)C(=O)CCC(=O)NC(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C21H24N4O4/c1-25(16-9-7-15(8-10-16)21(22)23)19(27)12-11-18(26)24-17(13-20(28)29)14-5-3-2-4-6-14/h2-10,17H,11-13H2,1H3,(H3,22,23)(H,24,26)(H,28,29)
InChIKeyUTFOAGPHPSOOQV-UHFFFAOYSA-N
XLogP2.05
TPSA136.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-phenylpropanoate
CID 19757290
4-[1-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-carboxyethyl]benzoic acid
CID 19757354
3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(3,5-difluorophenyl)propanoic acid
CID 57064726
3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-phenylpropanoic acid
CID 54262459
3-[4-[[4-(N-benzyl-4-carbamimidoylanilino)-4-oxobutanoyl]amino]butylamino]pent-4-enoic acid
CID 67852842
3-[[2-[acetyl(methyl)amino]acetyl]amino]-3-phenylpropanoic acid
CID 43171871
(3S)-3-[[4-[(4-carbamimidoylphenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 67839518
3-[4-[[(4-carbamimidoylphenyl)-methylcarbamoyl]-methylamino]phenyl]propanoic acid;hydrochloride
CID 160953313
3-(3-methylsulfanylpropanoylamino)-3-phenylpropanoic acid
CID 43183457
N-(3-amino-3-oxo-1-phenylpropyl)butanamide
CID 44600497
3-[3-(ethylamino)propanoylamino]-3-phenylpropanoic acid
CID 62835144
3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoic acid
CID 61159316

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-carbamimidoyl-N-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[4-(4-carbamimidoyl-N-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid (CID 19742237) is 3-[[4-(4-carbamimidoyl-N-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[4-(4-carbamimidoyl-N-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[4-(4-carbamimidoyl-N-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid is [H]/N=C(\N)c1ccc(N(C)C(=O)CCC(=O)NC(CC(=O)O)c2ccccc2)cc1.
What is the InChIKey of 3-[[4-(4-carbamimidoyl-N-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is UTFOAGPHPSOOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-25(16-9-7-15(8-10-16)21(22)23)19(27)12-11-18(26)24-17(13-20(28)29)14-5-3-2-4-6-14/h2-10,17H,11-13H2,1H3,(H3,22,23)(H,24,26)(H,28,29).
What are the key properties of 3-[[4-(4-carbamimidoyl-N-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid?
3-[[4-(4-carbamimidoyl-N-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 396.45 g/mol, XLogP of 2.05, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-carbamimidoyl-N-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 19742237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).